# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/025ab0e1-b6a3-4833-88b9-38e4c1f94e78/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Tl3AsS4 / Pnma (62) / materials id 5704](https://mdr.nims.go.jp/datasets/7643de62-2e31-4630-9eaf-5037904799b5)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.809666730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.638345980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.021121180000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.992006250000000,  0.250000000000000,  0.931866760000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.507993750000000,  0.750000000000000,  0.431866760000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.492006250000000,  0.250000000000000,  0.568133240000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.007993750000000,  0.750000000000000,  0.068133240000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.846691660000000,  0.417348150000000,  0.534535270000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.346691660000000,  0.082651850000000,  0.965464730000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.653308340000000,  0.582651850000000,  0.034535270000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.153308340000000,  0.917348150000000,  0.465464730000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.153308340000000,  0.582651850000000,  0.465464730000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.653308340000000,  0.917348150000000,  0.034535270000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.346691660000000,  0.417348150000000,  0.965464730000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.846691660000000,  0.082651850000000,  0.534535270000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.691781870000000,  0.250000000000000,  0.230511880000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.191781870000000,  0.250000000000000,  0.269488120000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.808218130000000,  0.750000000000000,  0.730511880000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.308218130000000,  0.750000000000000,  0.769488120000000 ]    mass: 32.065000  - symbol: As # 17    coordinates: [  0.280617960000000,  0.750000000000000,  0.527149770000000 ]    mass: 74.921600  - symbol: As # 18    coordinates: [  0.219382040000000,  0.250000000000000,  0.027149770000000 ]    mass: 74.921600  - symbol: As # 19    coordinates: [  0.780617960000000,  0.750000000000000,  0.972850230000000 ]    mass: 74.921600  - symbol: As # 20    coordinates: [  0.719382040000000,  0.250000000000000,  0.472850230000000 ]    mass: 74.921600  - symbol: Tl # 21    coordinates: [  0.933928920000000,  0.450942320000000,  0.194072230000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.433928920000000,  0.049057680000000,  0.305927770000000 ]    mass: 204.383300  - symbol: Tl # 23    coordinates: [  0.566071080000000,  0.549057680000000,  0.694072230000000 ]    mass: 204.383300  - symbol: Tl # 24    coordinates: [  0.066071080000000,  0.950942320000000,  0.805927770000000 ]    mass: 204.383300  - symbol: Tl # 25    coordinates: [  0.066071080000000,  0.549057680000000,  0.805927770000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.566071080000000,  0.950942320000000,  0.694072230000000 ]    mass: 204.383300  - symbol: Tl # 27    coordinates: [  0.433928920000000,  0.450942320000000,  0.305927770000000 ]    mass: 204.383300  - symbol: Tl # 28    coordinates: [  0.933928920000000,  0.049057680000000,  0.194072230000000 ]    mass: 204.383300  - symbol: Tl # 29    coordinates: [  0.390646070000000,  0.750000000000000,  0.109243760000000 ]    mass: 204.383300  - symbol: Tl # 30    coordinates: [  0.890646070000000,  0.750000000000000,  0.390756240000000 ]    mass: 204.383300  - symbol: Tl # 31    coordinates: [  0.109353930000000,  0.250000000000000,  0.609243760000000 ]    mass: 204.383300  - symbol: Tl # 32    coordinates: [  0.609353930000000,  0.250000000000000,  0.890756240000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.113511671967641,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093999574922642,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110850966309711 ] # c*unit_cell:  lattice:  - [     8.809666730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.638345980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.021121180000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.992006250000000,  0.250000000000000,  0.931866760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.507993750000000,  0.750000000000000,  0.431866760000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.492006250000000,  0.250000000000000,  0.568133240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.007993750000000,  0.750000000000000,  0.068133240000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.846691660000000,  0.417348150000000,  0.534535270000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.346691660000000,  0.082651850000000,  0.965464730000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.653308340000000,  0.582651850000000,  0.034535270000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.153308340000000,  0.917348150000000,  0.465464730000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.153308340000000,  0.582651850000000,  0.465464730000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.653308340000000,  0.917348150000000,  0.034535270000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.346691660000000,  0.417348150000000,  0.965464730000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.846691660000000,  0.082651850000000,  0.534535270000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.691781870000000,  0.250000000000000,  0.230511880000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.191781870000000,  0.250000000000000,  0.269488120000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.808218130000000,  0.750000000000000,  0.730511880000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.308218130000000,  0.750000000000000,  0.769488120000000 ]    mass: 32.065000    reduced_to: 16  - symbol: As # 17    coordinates: [  0.280617960000000,  0.750000000000000,  0.527149770000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.219382040000000,  0.250000000000000,  0.027149770000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.780617960000000,  0.750000000000000,  0.972850230000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.719382040000000,  0.250000000000000,  0.472850230000000 ]    mass: 74.921600    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.933928920000000,  0.450942320000000,  0.194072230000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.433928920000000,  0.049057680000000,  0.305927770000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.566071080000000,  0.549057680000000,  0.694072230000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.066071080000000,  0.950942320000000,  0.805927770000000 ]    mass: 204.383300    reduced_to: 24  - symbol: Tl # 25    coordinates: [  0.066071080000000,  0.549057680000000,  0.805927770000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.566071080000000,  0.950942320000000,  0.694072230000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.433928920000000,  0.450942320000000,  0.305927770000000 ]    mass: 204.383300    reduced_to: 27  - symbol: Tl # 28    coordinates: [  0.933928920000000,  0.049057680000000,  0.194072230000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.390646070000000,  0.750000000000000,  0.109243760000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.890646070000000,  0.750000000000000,  0.390756240000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.109353930000000,  0.250000000000000,  0.609243760000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.609353930000000,  0.250000000000000,  0.890756240000000 ]    mass: 204.383300    reduced_to: 32supercell:  lattice:  - [    17.619333460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.638345980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.042242359999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.496003125000000,  0.250000000000000,  0.465933380000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.996003125000000,  0.250000000000000,  0.465933380000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.496003125000000,  0.250000000000000,  0.965933380000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.996003125000000,  0.250000000000000,  0.965933380000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.253996875000000,  0.750000000000000,  0.215933380000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.753996875000000,  0.750000000000000,  0.215933380000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.253996875000000,  0.750000000000000,  0.715933380000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.753996875000000,  0.750000000000000,  0.715933380000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.246003125000000,  0.250000000000000,  0.284066620000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.746003125000000,  0.250000000000000,  0.284066620000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.246003125000000,  0.250000000000000,  0.784066620000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.746003125000000,  0.250000000000000,  0.784066620000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.003996875000000,  0.750000000000000,  0.034066620000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.503996875000000,  0.750000000000000,  0.034066620000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.003996875000000,  0.750000000000000,  0.534066620000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.503996875000000,  0.750000000000000,  0.534066620000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.423345830000000,  0.417348150000000,  0.267267635000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.923345830000000,  0.417348150000000,  0.267267635000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.423345830000000,  0.417348150000000,  0.767267635000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.923345830000000,  0.417348150000000,  0.767267635000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.173345830000000,  0.082651850000000,  0.482732365000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.673345830000000,  0.082651850000000,  0.482732365000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.173345830000000,  0.082651850000000,  0.982732365000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.673345830000000,  0.082651850000000,  0.982732365000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.326654170000000,  0.582651850000000,  0.017267635000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.826654170000000,  0.582651850000000,  0.017267635000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.326654170000000,  0.582651850000000,  0.517267635000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.826654170000000,  0.582651850000000,  0.517267635000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.076654170000000,  0.917348150000000,  0.232732365000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.576654170000000,  0.917348150000000,  0.232732365000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.076654170000000,  0.917348150000000,  0.732732365000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.576654170000000,  0.917348150000000,  0.732732365000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.076654170000000,  0.582651850000000,  0.232732365000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.576654170000000,  0.582651850000000,  0.232732365000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.076654170000000,  0.582651850000000,  0.732732365000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.576654170000000,  0.582651850000000,  0.732732365000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.326654170000000,  0.917348150000000,  0.017267635000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.826654170000000,  0.917348150000000,  0.017267635000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.326654170000000,  0.917348150000000,  0.517267635000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.826654170000000,  0.917348150000000,  0.517267635000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.173345830000000,  0.417348150000000,  0.482732365000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.673345830000000,  0.417348150000000,  0.482732365000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.173345830000000,  0.417348150000000,  0.982732365000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.673345830000000,  0.417348150000000,  0.982732365000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.423345830000000,  0.082651850000000,  0.267267635000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.923345830000000,  0.082651850000000,  0.267267635000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.423345830000000,  0.082651850000000,  0.767267635000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.923345830000000,  0.082651850000000,  0.767267635000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.345890935000000,  0.250000000000000,  0.115255940000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.845890935000000,  0.250000000000000,  0.115255940000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.345890935000000,  0.250000000000000,  0.615255940000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.845890935000000,  0.250000000000000,  0.615255940000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.095890935000000,  0.250000000000000,  0.134744060000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.595890935000000,  0.250000000000000,  0.134744060000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.095890935000000,  0.250000000000000,  0.634744060000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.595890935000000,  0.250000000000000,  0.634744060000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.404109065000000,  0.750000000000000,  0.365255940000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.904109065000000,  0.750000000000000,  0.365255940000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.404109065000000,  0.750000000000000,  0.865255940000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.904109065000000,  0.750000000000000,  0.865255940000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.154109065000000,  0.750000000000000,  0.384744060000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.654109065000000,  0.750000000000000,  0.384744060000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.154109065000000,  0.750000000000000,  0.884744060000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.654109065000000,  0.750000000000000,  0.884744060000000 ]    mass: 32.065000    reduced_to: 61  - symbol: As # 65    coordinates: [  0.140308980000000,  0.750000000000000,  0.263574885000000 ]    mass: 74.921600    reduced_to: 65  - 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